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CHEBI:87449 - trans-caffeoyl-CoA

ChEBI IDCHEBI:87449
ChEBI Nametrans-caffeoyl-CoA
Stars
ASCII Nametrans-caffeoyl-CoA
DefinitionA caffeoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-caffeic acid.
Last Modified11 August 2015
SubmitterSteve
DownloadsMolfile
FormulaC30H42N7O19P3S
Net Charge0
Average Mass929.685
Monoisotopic Mass929.14690
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1
InChIKeyQHRGJMIMHCLHRG-ZSELIEHESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
trans-caffeoyl-CoA (CHEBI:87449) has functional parent trans-caffeic acid (CHEBI:16433)
trans-caffeoyl-CoA (CHEBI:87449) is a caffeoyl-CoA (CHEBI:15518)
trans-caffeoyl-CoA (CHEBI:87449) is conjugate acid of trans-caffeoyl-CoA(4−) (CHEBI:87136)
Incoming Relation(s)
trans-caffeoyl-CoA(4−) (CHEBI:87136) is conjugate base of trans-caffeoyl-CoA (CHEBI:87449)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(2E)-(3,4-dihydroxyphenylprop-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
Synonyms  Source
(E)-caffeoyl-coenzyme AChEBI
trans-3,4-dihydroxycinnamoyl-coenzyme AChEBI
(E)-3,4-dihydroxycinnamoyl-coenzyme AChEBI
(E)-caffeoyl-CoAChEBI
trans-caffeoyl-coenzyme AChEBI
trans-3,4-dihydroxycinnamoyl-CoAChEBI
Manual XrefsDatabases
CAFFEOYL-COAMetaCyc
Registry NumbersSources
Reaxys:4779491Reaxys
CAS:1021913-49-4ChemIDplus
Citations